3-Fluoro-5-iodotoluene

Introduction

CAS No. :	491862-84-1	MDL No. :	MFCD07779015
Formula :	C7H6FI	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OIYMMFUTIUURQT-UHFFFAOYSA-N
M.W :	236.03	Pubchem ID :	12020436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0458 mg/ml ; 0.000194 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.465 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0225 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2810
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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